1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea

C18H24N4OS — CID 138025654

IUPAC1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea
SMILESCC1(N2CCC2)CCC(NC(=O)Nc2nsc3ccccc23)CC1
InChIInChI=1S/C18H24N4OS/c1-18(22-11-4-12-22)9-7-13(8-10-18)19-17(23)20-16-14-5-2-3-6-15(14)24-21-16/h2-3,5-6,13H,4,7-12H2,1H3,(H2,19,20,21,23)
InChIKeyTYFFBKNYARAYOS-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.82
Rot. Bonds3

About 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea

1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea (PubChem CID 138025654) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea
PubChem CID138025654
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea
SMILESCC1(N2CCC2)CCC(NC(=O)Nc2nsc3ccccc23)CC1
InChIInChI=1S/C18H24N4OS/c1-18(22-11-4-12-22)9-7-13(8-10-18)19-17(23)20-16-14-5-2-3-6-15(14)24-21-16/h2-3,5-6,13H,4,7-12H2,1H3,(H2,19,20,21,23)
InChIKeyTYFFBKNYARAYOS-UHFFFAOYSA-N
XLogP3.82
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-3-(1-benzylpiperidin-4-yl)urea
CID 2813504
4-(azetidin-1-yl)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-4-methylcyclohexan-1-amine
CID 171359275
1-(1,2-benzothiazol-3-yl)-3-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-ylmethyl)urea
CID 167958131
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668
4-N-(1,2-benzothiazol-3-yl)cyclohexane-1,4-diamine;hydrochloride
CID 71643897
tert-butyl 4-[3-(1,2-benzothiazol-3-ylamino)propylamino]piperidine-1-carboxylate
CID 58727150
N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 167983007
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
1-cyclobutyl-3-(2,3-dihydro-1H-inden-2-yl)urea
CID 104694678
(2R)-1-(1,2-benzothiazol-3-yl)piperidine-2-carboxylic acid
CID 97169146
2-(1,2-benzothiazol-3-yl)-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]acetamide
CID 167954868

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea?
The IUPAC name of 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea (CID 138025654) is 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea.
What is the SMILES notation for 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea?
The canonical SMILES for 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea is CC1(N2CCC2)CCC(NC(=O)Nc2nsc3ccccc23)CC1.
What is the InChIKey of 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea?
The InChIKey is TYFFBKNYARAYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-18(22-11-4-12-22)9-7-13(8-10-18)19-17(23)20-16-14-5-2-3-6-15(14)24-21-16/h2-3,5-6,13H,4,7-12H2,1H3,(H2,19,20,21,23).
What are the key properties of 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea?
1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea has a molecular weight of 344.48 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)-4-methylcyclohexyl]-3-(1,2-benzothiazol-3-yl)urea is sourced from PubChem (CID 138025654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).